
\chapter{DftD4 dispersion constants}
\label{app:dftd4const}

These are suggested dispersion values for some of the DFTB parameterizations for
use with the D4 model (see p.~\pref{sec:dftbp.DftD4}). The table below gives
parameterizations with and without non-additive dispersion included.

\begin{table}[htbp]
  \caption{Becke--Johnson damping parameters for various Slater--Koster
    parametrizations of the DFTB hamiltonian. Parametrizations are done both
    with non-additive contributions and without.}
  \begin{tabular}{l*{5}{@{\qquad}c}}
    \hline
    \hline
    parameters & $s_6$ & $s_8$ & $s_9$ & $a_1$ & $a_2$ [$a_0$] \\
    \hline
    3ob
               & 1 & 0.4727337 & 0 & 0.5467502 & 4.4955068 \\
               & 1 & 0.6635015 & 1 & 0.5523240 & 4.3537076 \\
    matsci
               & 1 & 2.7711819 & 0 & 0.4681712 & 5.2918629 \\
               & 1 & 3.3157614 & 1 & 0.4826330 & 5.3811976 \\
    mio
               & 1 & 1.1948145 & 0 & 0.6074567 & 4.9336133 \\
               & 1 & 1.2916225 & 1 & 0.5965326 & 4.8778602 \\
    ob2(base)
               & 1 & 2.7611320 & 0 & 0.6037249 & 5.3900004 \\
               & 1 & 2.9692689 & 1 & 0.6068916 & 5.4476789 \\
    pbc
               & 1 & 1.7303734 & 0 & 0.5546548 & 4.7973454 \\
               & 1 & 2.1667394 & 1 & 0.5646391 & 4.9576353 \\
    \hline
    \hline
  \end{tabular}
\end{table}
